N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide

C26H29ClFN5O2 — CID 22427041

IUPACN'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)c(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C26H29ClFN5O2/c1-3-32-10-12-33(13-11-32)24-14-17(2)20-15-18(5-7-23(20)31-24)29-25(34)8-9-26(35)30-19-4-6-22(28)21(27)16-19/h4-7,14-16H,3,8-13H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyZFCUCBMTSLQRHQ-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.84
Rot. Bonds7

About N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide

N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide (PubChem CID 22427041) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide
PubChem CID22427041
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)c(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C26H29ClFN5O2/c1-3-32-10-12-33(13-11-32)24-14-17(2)20-15-18(5-7-23(20)31-24)29-25(34)8-9-26(35)30-19-4-6-22(28)21(27)16-19/h4-7,14-16H,3,8-13H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyZFCUCBMTSLQRHQ-UHFFFAOYSA-N
XLogP4.84
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide (CID 22427041) is N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide is CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)c(Cl)c4)ccc3n2)CC1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide?
The InChIKey is ZFCUCBMTSLQRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-3-32-10-12-33(13-11-32)24-14-17(2)20-15-18(5-7-23(20)31-24)29-25(34)8-9-26(35)30-19-4-6-22(28)21(27)16-19/h4-7,14-16H,3,8-13H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide?
N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide has a molecular weight of 498.00 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]butanediamide is sourced from PubChem (CID 22427041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).